3-(4-methoxyphenyl)-3-phenyl-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 848987
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c([nH]nc2)CCN(C(=O)CC(c2ccc(cc2)OC)c2ccccc2)C1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C22H23N3O2/c1-27-19-9-7-17(8-10-19)20(16-5-3-2-4-6-16)13-22(26)25-12-11-21-18(15-25)14-23-24-21/h2-10,14,20H,11-13,15H2,1H3,(H,23,24)
• InChIKey: NMDWOIVHZGZKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-3-phenyl-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-3-phenyl-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(4-methoxyphenyl)-3-phenylpropanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7188795
• LogD (pH = 7.4): 2.7189672
• Log P: 2.7189693
• 摩尔折射率: 106.2865 cm^3
• 极化性: 40.364258 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.82
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4